CN8
概要
| 表記: | (4S)-N-ethyl-4-{[N-methyl-3-(1-{2-[(4-sulfanylbenzoyl)amino]ethyl}-1H-1,2,3-triazol-4-yl)-L-alanyl]amino}-L-prolinamide |
| 組成式: | C22 H32 N8 O3 S |
| 電荷: | 0 |
| 化学式量: | 488.606 Da |
| 分子種別: | non-polymer |
化合物名
| プログラム | バージョン | 表記 |
| ACDLabs | 12.01 | (4S)-N-ethyl-4-{[N-methyl-3-(1-{2-[(4-sulfanylbenzoyl)amino]ethyl}-1H-1,2,3-triazol-4-yl)-L-alanyl]amino}-L-prolinamide |
| OpenEye OEToolkits | 1.7.6 | (2S,4S)-N-ethyl-4-[[(2S)-2-(methylamino)-3-[1-[2-[(4-sulfanylphenyl)carbonylamino]ethyl]-1,2,3-triazol-4-yl]propanoyl]amino]pyrrolidine-2-carboxamide |
化合物記述子（線形表記）
| 種別 | プログラム | バージョン | 表記 |
| SMILES | ACDLabs | 12.01 | O=C(NCC)C3NCC(NC(=O)C(NC)Cc1nnn(c1)CCNC(=O)c2ccc(S)cc2)C3 |
| InChI | InChI | 1.03 | InChI=1S/C22H32N8O3S/c1-3-24-21(32)19-10-15(12-26-19)27-22(33)18(23-2)11-16-13-30(29-28-16)9-8-25-20(31)14-4-6-17(34)7-5-14/h4-7,13,15,18-19,23,26,34H,3,8-12H2,1-2H3,(H,24,32)(H,25,31)(H,27,33)/t15-,18-,19-/m0/s1 |
| InChIKey | InChI | 1.03 | VTNMGGUGQYETGZ-SNRMKQJTSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCNC(=O)[C@@H]1C[C@@H](CN1)NC(=O)[C@H](Cc2cn(CCNC(=O)c3ccc(S)cc3)nn2)NC |
| SMILES | CACTVS | 3.385 | CCNC(=O)[CH]1C[CH](CN1)NC(=O)[CH](Cc2cn(CCNC(=O)c3ccc(S)cc3)nn2)NC |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CCNC(=O)[C@@H]1C[C@@H](CN1)NC(=O)[C@H](Cc2cn(nn2)CCNC(=O)c3ccc(cc3)S)NC |
| SMILES | OpenEye OEToolkits | 1.7.6 | CCNC(=O)C1CC(CN1)NC(=O)C(Cc2cn(nn2)CCNC(=O)c3ccc(cc3)S)NC |
